(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione

C28H22ClN3O5 — CID 44560840

IUPAC(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(c1ccc(Cl)cc1)C4
InChIInChI=1S/C28H22ClN3O5/c1-2-28(35)21-10-23-25-15(11-32(23)26(33)20(21)13-36-27(28)34)9-18-19-12-31(17-5-3-16(29)4-6-17)14-37-24(19)8-7-22(18)30-25/h3-10,35H,2,11-14H2,1H3/t28-/m0/s1
InChIKeyGJBMEHCJNGMIMQ-NDEPHWFRSA-N
MW515.95 g/mol
LogP4.09
Rot. Bonds2

About (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione

(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione (PubChem CID 44560840) has the molecular formula C28H22ClN3O5 and a molecular weight of 515.95 g/mol. Its IUPAC name is (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione.

Molecular Properties

Compound Name(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione
PubChem CID44560840
Molecular FormulaC28H22ClN3O5
Molecular Weight515.95 g/mol
Exact Mass515.12
IUPAC Name(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(c1ccc(Cl)cc1)C4
InChIInChI=1S/C28H22ClN3O5/c1-2-28(35)21-10-23-25-15(11-32(23)26(33)20(21)13-36-27(28)34)9-18-19-12-31(17-5-3-16(29)4-6-17)14-37-24(19)8-7-22(18)30-25/h3-10,35H,2,11-14H2,1H3/t28-/m0/s1
InChIKeyGJBMEHCJNGMIMQ-NDEPHWFRSA-N
XLogP4.09
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione with MolForge

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Related Compounds

(6R,10S,21S)-21-ethyl-21-hydroxy-9,11,23-trioxa-16,27-diazaheptacyclo[15.11.0.03,15.04,12.06,10.018,27.020,25]octacosa-1,3(15),4(12),13,16,18,20(25)-heptaene-22,26-dione
CID 118719739
7-[(dimethylamino)methyl]-19-ethyl-8,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 135939737
(19S)-19-ethyl-7,19-dihydroxy-8-[hydroxy(dimethyl)silyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 162165259
(19S)-19-ethyl-8,19-dihydroxy-7-prop-2-enyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 139219282
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56602815
(5S)-5-ethyl-5-hydroxy-7,19-dioxa-11,18,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),17,21-octaene-6,10-dione
CID 141463944
8-bromo-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 15589451
[(19S)-8-(aminomethyl)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] acetate
CID 67767373
(19S)-8-tert-butyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 121459583
19-ethyl-8-[[ethyl(methyl)amino]methyl]-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 72574185
(19S)-8-[2-(dimethylamino)ethyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 67767936
(19S)-19-ethyl-19-hydroxy-8-(trimethylsilylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 57253747

Frequently Asked Questions

What is the IUPAC name of (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione?
The IUPAC name of (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione (CID 44560840) is (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione.
What is the SMILES notation for (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione?
The canonical SMILES for (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(c1ccc(Cl)cc1)C4.
What is the InChIKey of (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione?
The InChIKey is GJBMEHCJNGMIMQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H22ClN3O5/c1-2-28(35)21-10-23-25-15(11-32(23)26(33)20(21)13-36-27(28)34)9-18-19-12-31(17-5-3-16(29)4-6-17)14-37-24(19)8-7-22(18)30-25/h3-10,35H,2,11-14H2,1H3/t28-/m0/s1.
What are the key properties of (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione?
(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione has a molecular weight of 515.95 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione is sourced from PubChem (CID 44560840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).